tert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate

C18H24ClN3O4 — CID 168922720

IUPACtert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccncc1Cl)C(=O)N1CC2(COC2)C1
InChIInChI=1S/C18H24ClN3O4/c1-17(2,3)26-16(24)21-14(6-12-4-5-20-7-13(12)19)15(23)22-8-18(9-22)10-25-11-18/h4-5,7,14H,6,8-11H2,1-3H3,(H,21,24)/t14-/m0/s1
InChIKeyHMJHBFAADSTDMX-AWEZNQCLSA-N
MW381.86 g/mol
LogP2.03
Rot. Bonds4

About tert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 168922720) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate
PubChem CID168922720
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Nametert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccncc1Cl)C(=O)N1CC2(COC2)C1
InChIInChI=1S/C18H24ClN3O4/c1-17(2,3)26-16(24)21-14(6-12-4-5-20-7-13(12)19)15(23)22-8-18(9-22)10-25-11-18/h4-5,7,14H,6,8-11H2,1-3H3,(H,21,24)/t14-/m0/s1
InChIKeyHMJHBFAADSTDMX-AWEZNQCLSA-N
XLogP2.03
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate
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tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate
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tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
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(2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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tert-butyl N-[(2S)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamate
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tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
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chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
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tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
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tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
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tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate (CID 168922720) is tert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccncc1Cl)C(=O)N1CC2(COC2)C1.
What is the InChIKey of tert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is HMJHBFAADSTDMX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24ClN3O4/c1-17(2,3)26-16(24)21-14(6-12-4-5-20-7-13(12)19)15(23)22-8-18(9-22)10-25-11-18/h4-5,7,14H,6,8-11H2,1-3H3,(H,21,24)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 381.86 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(3-chloro-4-pyridinyl)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 168922720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).