tert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate

C18H28N4O4 — CID 168893976

IUPACtert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate
SMILESCOc1ccnc(NNC(=O)[C@H]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C18H28N4O4/c1-18(2,3)26-17(24)20-13-7-5-6-12(10-13)16(23)22-21-15-11-14(25-4)8-9-19-15/h8-9,11-13H,5-7,10H2,1-4H3,(H,19,21)(H,20,24)(H,22,23)/t12-,13+/m0/s1
InChIKeyOJDZXXWZWRJHND-QWHCGFSZSA-N
MW364.45 g/mol
LogP2.62
Rot. Bonds5

About tert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate (PubChem CID 168893976) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate
PubChem CID168893976
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Nametert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate
SMILESCOc1ccnc(NNC(=O)[C@H]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C18H28N4O4/c1-18(2,3)26-17(24)20-13-7-5-6-12(10-13)16(23)22-21-15-11-14(25-4)8-9-19-15/h8-9,11-13H,5-7,10H2,1-4H3,(H,19,21)(H,20,24)(H,22,23)/t12-,13+/m0/s1
InChIKeyOJDZXXWZWRJHND-QWHCGFSZSA-N
XLogP2.62
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
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CID 163864981
tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate
CID 71279992
tert-butyl N-(3-carbamoylcyclohexyl)carbamate
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tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate
CID 124674989
tert-butyl N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]carbamate
CID 71301860
tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate
CID 118227156
tert-butyl N-[(1R,3S)-3-(2-methoxyphenyl)cyclohexyl]carbamate
CID 139378064
tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate (CID 168893976) is tert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate is COc1ccnc(NNC(=O)[C@H]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate?
The InChIKey is OJDZXXWZWRJHND-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-18(2,3)26-17(24)20-13-7-5-6-12(10-13)16(23)22-21-15-11-14(25-4)8-9-19-15/h8-9,11-13H,5-7,10H2,1-4H3,(H,19,21)(H,20,24)(H,22,23)/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate has a molecular weight of 364.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 168893976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).