methyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C16H26N4O3 — CID 68573636

IUPACmethyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C)[nH]1)C(C)(C)C
InChIInChI=1S/C16H26N4O3/c1-10-9-17-13(18-10)11-7-6-8-20(11)14(21)12(16(2,3)4)19-15(22)23-5/h9,11-12H,6-8H2,1-5H3,(H,17,18)(H,19,22)/t11-,12+/m0/s1
InChIKeyDCQRURJENCAWMN-NWDGAFQWSA-N
MW322.41 g/mol
LogP2.15
Rot. Bonds3

About methyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 68573636) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID68573636
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Namemethyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C)[nH]1)C(C)(C)C
InChIInChI=1S/C16H26N4O3/c1-10-9-17-13(18-10)11-7-6-8-20(11)14(21)12(16(2,3)4)19-15(22)23-5/h9,11-12H,6-8H2,1-5H3,(H,17,18)(H,19,22)/t11-,12+/m0/s1
InChIKeyDCQRURJENCAWMN-NWDGAFQWSA-N
XLogP2.15
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 68573636) is methyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C)[nH]1)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is DCQRURJENCAWMN-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-10-9-17-13(18-10)11-7-6-8-20(11)14(21)12(16(2,3)4)19-15(22)23-5/h9,11-12H,6-8H2,1-5H3,(H,17,18)(H,19,22)/t11-,12+/m0/s1.
What are the key properties of methyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 322.41 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 68573636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).