tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate

C22H31ClN4O4 — CID 68980574

IUPACtert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate
SMILESCN(C)C(=O)[C@H]1CC[C@H](NC(=O)C=Cc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H31ClN4O4/c1-22(2,3)31-21(30)26-18-12-14(20(29)27(4)5)6-10-17(18)25-19(28)11-9-16-8-7-15(23)13-24-16/h7-9,11,13-14,17-18H,6,10,12H2,1-5H3,(H,25,28)(H,26,30)/t14-,17-,18+/m0/s1
InChIKeyLQUCPYCBOBRBKM-JCGIZDLHSA-N
MW450.97 g/mol
LogP3.01
Rot. Bonds5

About tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate

tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate (PubChem CID 68980574) has the molecular formula C22H31ClN4O4 and a molecular weight of 450.97 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate
PubChem CID68980574
Molecular FormulaC22H31ClN4O4
Molecular Weight450.97 g/mol
Exact Mass450.20
IUPAC Nametert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate
SMILESCN(C)C(=O)[C@H]1CC[C@H](NC(=O)C=Cc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H31ClN4O4/c1-22(2,3)31-21(30)26-18-12-14(20(29)27(4)5)6-10-17(18)25-19(28)11-9-16-8-7-15(23)13-24-16/h7-9,11,13-14,17-18H,6,10,12H2,1-5H3,(H,25,28)(H,26,30)/t14-,17-,18+/m0/s1
InChIKeyLQUCPYCBOBRBKM-JCGIZDLHSA-N
XLogP3.01
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate (CID 68980574) is tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate is CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C=Cc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate?
The InChIKey is LQUCPYCBOBRBKM-JCGIZDLHSA-N. The full InChI is InChI=1S/C22H31ClN4O4/c1-22(2,3)31-21(30)26-18-12-14(20(29)27(4)5)6-10-17(18)25-19(28)11-9-16-8-7-15(23)13-24-16/h7-9,11,13-14,17-18H,6,10,12H2,1-5H3,(H,25,28)(H,26,30)/t14-,17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate?
tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate has a molecular weight of 450.97 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate is sourced from PubChem (CID 68980574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).