tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate

C20H28ClN5O4 — CID 143305496

IUPACtert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate
SMILESC=CCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H28ClN5O4/c1-5-9-26-10-8-14(15(12-26)24-19(29)30-20(2,3)4)23-17(27)18(28)25-16-7-6-13(21)11-22-16/h5-7,11,14-15H,1,8-10,12H2,2-4H3,(H,23,27)(H,24,29)(H,22,25,28)/t14?,15-/m1/s1
InChIKeyNXRKFFCNKLDNIA-YSSOQSIOSA-N
MW437.93 g/mol
LogP1.94
Rot. Bonds5

About tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate

tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate (PubChem CID 143305496) has the molecular formula C20H28ClN5O4 and a molecular weight of 437.93 g/mol. Its IUPAC name is tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate
PubChem CID143305496
Molecular FormulaC20H28ClN5O4
Molecular Weight437.93 g/mol
Exact Mass437.18
IUPAC Nametert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate
SMILESC=CCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H28ClN5O4/c1-5-9-26-10-8-14(15(12-26)24-19(29)30-20(2,3)4)23-17(27)18(28)25-16-7-6-13(21)11-22-16/h5-7,11,14-15H,1,8-10,12H2,2-4H3,(H,23,27)(H,24,29)(H,22,25,28)/t14?,15-/m1/s1
InChIKeyNXRKFFCNKLDNIA-YSSOQSIOSA-N
XLogP1.94
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide
CID 11964555
tert-butyl N-[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736744
tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate
CID 140510240
tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride
CID 167657760
N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-1-(2-methoxyacetyl)-3-[(4-pyridin-4-ylbenzoyl)amino]piperidin-4-yl]oxamide
CID 59677004
tert-butyl N-[2-[(5-chloro-2-pyridinyl)methylamino]cyclopentyl]carbamate
CID 86794465
tert-butyl N-[(2S)-1-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate
CID 140514569
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 166226334
tert-butyl (2R)-4-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 178149080
N'-(5-chloro-2-pyridinyl)-N-(1-cyclopropylpiperidin-4-yl)oxamide
CID 142691779
tert-butyl N-[4-[(7-chloroisoquinoline-3-carbonyl)amino]-1-formylpiperidin-3-yl]carbamate
CID 45121529

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate (CID 143305496) is tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate is C=CCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate?
The InChIKey is NXRKFFCNKLDNIA-YSSOQSIOSA-N. The full InChI is InChI=1S/C20H28ClN5O4/c1-5-9-26-10-8-14(15(12-26)24-19(29)30-20(2,3)4)23-17(27)18(28)25-16-7-6-13(21)11-22-16/h5-7,11,14-15H,1,8-10,12H2,2-4H3,(H,23,27)(H,24,29)(H,22,25,28)/t14?,15-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate has a molecular weight of 437.93 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate is sourced from PubChem (CID 143305496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).