2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate

C18H32N4O4 — CID 56711792

IUPAC2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCN1C[C@@H](NC(=O)OCC(C)(C)C)C[C@H]1C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C18H32N4O4/c1-18(2,3)11-26-17(25)20-12-9-14(22(4)10-12)16(24)21-13-7-5-6-8-19-15(13)23/h12-14H,5-11H2,1-4H3,(H,19,23)(H,20,25)(H,21,24)/t12-,13-,14-/m0/s1
InChIKeyKKFYVCNSNWNJDW-IHRRRGAJSA-N
MW368.48 g/mol
LogP0.62
Rot. Bonds4

About 2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate

2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate (PubChem CID 56711792) has the molecular formula C18H32N4O4 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate
PubChem CID56711792
Molecular FormulaC18H32N4O4
Molecular Weight368.48 g/mol
Exact Mass368.24
IUPAC Name2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCN1C[C@@H](NC(=O)OCC(C)(C)C)C[C@H]1C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C18H32N4O4/c1-18(2,3)11-26-17(25)20-12-9-14(22(4)10-12)16(24)21-13-7-5-6-8-19-15(13)23/h12-14H,5-11H2,1-4H3,(H,19,23)(H,20,25)(H,21,24)/t12-,13-,14-/m0/s1
InChIKeyKKFYVCNSNWNJDW-IHRRRGAJSA-N
XLogP0.62
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate
CID 50973945
ethyl N-[(3R)-2-oxoazepan-3-yl]carbamate
CID 10821898
2-(aminomethyl)-4,4-dimethyl-N-(2-oxoazepan-3-yl)pentanamide
CID 107471324
cyclopropylmethyl N-(2-oxoazepan-3-yl)carbamate
CID 18451911
3-[(1-methylazetidin-3-yl)amino]azepan-2-one
CID 127013470
ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate
CID 7004152
3-amino-2,2-dimethyl-N-(2-oxoazepan-3-yl)propanamide
CID 81490080
2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]butanamide
CID 11322108
(2S)-2-amino-N-(2-oxoazepan-3-yl)pentanamide
CID 107568483
(2-oxoazepan-3-yl)carbamic acid
CID 18612606
1-tert-butyl-5-cyclopropyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide
CID 94517659
2-amino-2-methyl-N-(2-oxopiperidin-3-yl)propanamide
CID 62092380

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate (CID 56711792) is 2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate is CN1C[C@@H](NC(=O)OCC(C)(C)C)C[C@H]1C(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of 2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is KKFYVCNSNWNJDW-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H32N4O4/c1-18(2,3)11-26-17(25)20-12-9-14(22(4)10-12)16(24)21-13-7-5-6-8-19-15(13)23/h12-14H,5-11H2,1-4H3,(H,19,23)(H,20,25)(H,21,24)/t12-,13-,14-/m0/s1.
What are the key properties of 2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 368.48 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-[[(3S)-2-oxoazepan-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 56711792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).