tert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate

C22H28N2O4 — CID 87571518

IUPACtert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC#CCO[C@H]1Cc2ccccc2[C@@H]1NC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H28N2O4/c1-5-13-27-18-14-15-9-6-7-10-16(15)19(18)23-20(25)17-11-8-12-24(17)21(26)28-22(2,3)4/h1,6-7,9-10,17-19H,8,11-14H2,2-4H3,(H,23,25)/t17?,18-,19-/m0/s1
InChIKeyOHVAONJKTPXWOF-MNNMKWMVSA-N
MW384.48 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 87571518) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID87571518
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nametert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC#CCO[C@H]1Cc2ccccc2[C@@H]1NC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H28N2O4/c1-5-13-27-18-14-15-9-6-7-10-16(15)19(18)23-20(25)17-11-8-12-24(17)21(26)28-22(2,3)4/h1,6-7,9-10,17-19H,8,11-14H2,2-4H3,(H,23,25)/t17?,18-,19-/m0/s1
InChIKeyOHVAONJKTPXWOF-MNNMKWMVSA-N
XLogP2.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 8927006
tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 89006399
tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[5-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]penta-1,3-diynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 59617470
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[6-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
CID 172908439
(2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 158223587
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4908970
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
tert-butyl (2R)-2-[[(1S,2R)-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 124835778
tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate
CID 52805290
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[3-[[2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
CID 176997694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 87571518) is tert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate is C#CCO[C@H]1Cc2ccccc2[C@@H]1NC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OHVAONJKTPXWOF-MNNMKWMVSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-5-13-27-18-14-15-9-6-7-10-16(15)19(18)23-20(25)17-11-8-12-24(17)21(26)28-22(2,3)4/h1,6-7,9-10,17-19H,8,11-14H2,2-4H3,(H,23,25)/t17?,18-,19-/m0/s1.
What are the key properties of tert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87571518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).