tert-butyl N-[(1R,3S)-3-[(adamantane-1-carbonylamino)methyl]cyclopentyl]carbamate

C22H36N2O3 — CID 11494566

IUPACtert-butyl N-[(1R,3S)-3-[(adamantane-1-carbonylamino)methyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C22H36N2O3/c1-21(2,3)27-20(26)24-18-5-4-14(9-18)13-23-19(25)22-10-15-6-16(11-22)8-17(7-15)12-22/h14-18H,4-13H2,1-3H3,(H,23,25)(H,24,26)/t14-,15?,16?,17?,18+,22?/m0/s1
InChIKeySCTQVDDJGVXCRK-MRESUBBGSA-N
MW376.54 g/mol
LogP4.01
Rot. Bonds4

About tert-butyl N-[(1R,3S)-3-[(adamantane-1-carbonylamino)methyl]cyclopentyl]carbamate

tert-butyl N-[(1R,3S)-3-[(adamantane-1-carbonylamino)methyl]cyclopentyl]carbamate (PubChem CID 11494566) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[(adamantane-1-carbonylamino)methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[(adamantane-1-carbonylamino)methyl]cyclopentyl]carbamate
PubChem CID11494566
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Nametert-butyl N-[(1R,3S)-3-[(adamantane-1-carbonylamino)methyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C22H36N2O3/c1-21(2,3)27-20(26)24-18-5-4-14(9-18)13-23-19(25)22-10-15-6-16(11-22)8-17(7-15)12-22/h14-18H,4-13H2,1-3H3,(H,23,25)(H,24,26)/t14-,15?,16?,17?,18+,22?/m0/s1
InChIKeySCTQVDDJGVXCRK-MRESUBBGSA-N
XLogP4.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[(adamantane-1-carbonylamino)methyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[(adamantane-1-carbonylamino)methyl]cyclopentyl]carbamate (CID 11494566) is tert-butyl N-[(1R,3S)-3-[(adamantane-1-carbonylamino)methyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[(adamantane-1-carbonylamino)methyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[(adamantane-1-carbonylamino)methyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[(adamantane-1-carbonylamino)methyl]cyclopentyl]carbamate?
The InChIKey is SCTQVDDJGVXCRK-MRESUBBGSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-21(2,3)27-20(26)24-18-5-4-14(9-18)13-23-19(25)22-10-15-6-16(11-22)8-17(7-15)12-22/h14-18H,4-13H2,1-3H3,(H,23,25)(H,24,26)/t14-,15?,16?,17?,18+,22?/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[(adamantane-1-carbonylamino)methyl]cyclopentyl]carbamate?
tert-butyl N-[(1R,3S)-3-[(adamantane-1-carbonylamino)methyl]cyclopentyl]carbamate has a molecular weight of 376.54 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-[(adamantane-1-carbonylamino)methyl]cyclopentyl]carbamate is sourced from PubChem (CID 11494566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).