tert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate

C18H25N3O3 — CID 175242602

IUPACtert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN[C@H]1CCN(c2ccc3c(c2)CCC3)C1=O
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)20-19-15-9-10-21(16(15)22)14-8-7-12-5-4-6-13(12)11-14/h7-8,11,15,19H,4-6,9-10H2,1-3H3,(H,20,23)/t15-/m0/s1
InChIKeyINJLWFDTCVEZFE-HNNXBMFYSA-N
MW331.42 g/mol
LogP2.31
Rot. Bonds3

About tert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate

tert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate (PubChem CID 175242602) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate
PubChem CID175242602
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN[C@H]1CCN(c2ccc3c(c2)CCC3)C1=O
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)20-19-15-9-10-21(16(15)22)14-8-7-12-5-4-6-13(12)11-14/h7-8,11,15,19H,4-6,9-10H2,1-3H3,(H,20,23)/t15-/m0/s1
InChIKeyINJLWFDTCVEZFE-HNNXBMFYSA-N
XLogP2.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
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tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
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1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate (CID 175242602) is tert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate is CC(C)(C)OC(=O)NN[C@H]1CCN(c2ccc3c(c2)CCC3)C1=O.
What is the InChIKey of tert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate?
The InChIKey is INJLWFDTCVEZFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)20-19-15-9-10-21(16(15)22)14-8-7-12-5-4-6-13(12)11-14/h7-8,11,15,19H,4-6,9-10H2,1-3H3,(H,20,23)/t15-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate?
tert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate has a molecular weight of 331.42 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate is sourced from PubChem (CID 175242602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).