tert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate

C22H33N3O3 — CID 52505314

IUPACtert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)[C@@H]2C[C@H]2c2cccnc2)CCCCCC1
InChIInChI=1S/C22H33N3O3/c1-21(2,3)28-20(27)25-22(10-6-4-5-7-11-22)15-24-19(26)18-13-17(18)16-9-8-12-23-14-16/h8-9,12,14,17-18H,4-7,10-11,13,15H2,1-3H3,(H,24,26)(H,25,27)/t17-,18+/m0/s1
InChIKeyDTAHLMUOCJNJHD-ZWKOTPCHSA-N
MW387.52 g/mol
LogP3.92
Rot. Bonds5

About tert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate

tert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate (PubChem CID 52505314) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate
PubChem CID52505314
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nametert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)[C@@H]2C[C@H]2c2cccnc2)CCCCCC1
InChIInChI=1S/C22H33N3O3/c1-21(2,3)28-20(27)25-22(10-6-4-5-7-11-22)15-24-19(26)18-13-17(18)16-9-8-12-23-14-16/h8-9,12,14,17-18H,4-7,10-11,13,15H2,1-3H3,(H,24,26)(H,25,27)/t17-,18+/m0/s1
InChIKeyDTAHLMUOCJNJHD-ZWKOTPCHSA-N
XLogP3.92
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate with MolForge

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Related Compounds

tert-butyl 2-[[[(1S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 144625589
tert-butyl N-(2-pyridin-3-ylcyclopropyl)carbamate
CID 78057434
tert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate
CID 87007419
tert-butyl N-[1-[(prop-2-enoylamino)methyl]cyclohexyl]carbamate
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tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate
CID 31862544
trans-(1S,2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxypropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 172583761
tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate
CID 31863487
methyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate
CID 129428950
trans-methyl (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate
CID 118994202
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 71882970
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 49323600
N-[[1-(dimethylamino)cyclopentyl]methyl]-2-phenylcyclopropane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate (CID 52505314) is tert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate is CC(C)(C)OC(=O)NC1(CNC(=O)[C@@H]2C[C@H]2c2cccnc2)CCCCCC1.
What is the InChIKey of tert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate?
The InChIKey is DTAHLMUOCJNJHD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-21(2,3)28-20(27)25-22(10-6-4-5-7-11-22)15-24-19(26)18-13-17(18)16-9-8-12-23-14-16/h8-9,12,14,17-18H,4-7,10-11,13,15H2,1-3H3,(H,24,26)(H,25,27)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate?
tert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate has a molecular weight of 387.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]cycloheptyl]carbamate is sourced from PubChem (CID 52505314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).