tert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate

C18H30N2O4 — CID 100647271

IUPACtert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate
SMILESC#CC[C@@]1(C(=O)NC[C@H](O)C(C)C)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O4/c1-7-9-18(15(22)19-12-14(21)13(2)3)10-8-11-20(18)16(23)24-17(4,5)6/h1,13-14,21H,8-12H2,2-6H3,(H,19,22)/t14-,18-/m0/s1
InChIKeyKBDONDSSCTTXBV-KSSFIOAISA-N
MW338.45 g/mol
LogP1.91
Rot. Bonds5

About tert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate (PubChem CID 100647271) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate
PubChem CID100647271
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Nametert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate
SMILESC#CC[C@@]1(C(=O)NC[C@H](O)C(C)C)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O4/c1-7-9-18(15(22)19-12-14(21)13(2)3)10-8-11-20(18)16(23)24-17(4,5)6/h1,13-14,21H,8-12H2,2-6H3,(H,19,22)/t14-,18-/m0/s1
InChIKeyKBDONDSSCTTXBV-KSSFIOAISA-N
XLogP1.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-ynylpiperidine-2-carboxylic acid
CID 164629562
tert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate
CID 100645927
1-O-tert-butyl 2-O-methyl 2-(2-methylpropyl)pyrrolidine-1,2-dicarboxylate
CID 83079865
1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate
CID 104808923
(2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 164848315
tert-butyl (2S)-2-but-3-enyl-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 24805633
tert-butyl 2-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 122596272
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
(2S)-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 125448977
2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 131631787
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate
CID 6950456
1-O-tert-butyl 2-O-methyl 2-(2-hydroxyethyl)piperidine-1,2-dicarboxylate
CID 139654810

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate (CID 100647271) is tert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate is C#CC[C@@]1(C(=O)NC[C@H](O)C(C)C)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate?
The InChIKey is KBDONDSSCTTXBV-KSSFIOAISA-N. The full InChI is InChI=1S/C18H30N2O4/c1-7-9-18(15(22)19-12-14(21)13(2)3)10-8-11-20(18)16(23)24-17(4,5)6/h1,13-14,21H,8-12H2,2-6H3,(H,19,22)/t14-,18-/m0/s1.
What are the key properties of tert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate is sourced from PubChem (CID 100647271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).