tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C19H30N6O4 — CID 166465289

IUPACtert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3nc(N)cnc3C(N)=O)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N6O4/c1-11-14(24-17(27)29-18(2,3)4)19(10-28-11)5-7-25(8-6-19)16-13(15(21)26)22-9-12(20)23-16/h9,11,14H,5-8,10H2,1-4H3,(H2,20,23)(H2,21,26)(H,24,27)/t11-,14+/m0/s1
InChIKeyAPLMVJXFVWZZID-SMDDNHRTSA-N
MW406.49 g/mol
LogP1.06
Rot. Bonds3

About tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 166465289) has the molecular formula C19H30N6O4 and a molecular weight of 406.49 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID166465289
Molecular FormulaC19H30N6O4
Molecular Weight406.49 g/mol
Exact Mass406.23
IUPAC Nametert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3nc(N)cnc3C(N)=O)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N6O4/c1-11-14(24-17(27)29-18(2,3)4)19(10-28-11)5-7-25(8-6-19)16-13(15(21)26)22-9-12(20)23-16/h9,11,14H,5-8,10H2,1-4H3,(H2,20,23)(H2,21,26)(H,24,27)/t11-,14+/m0/s1
InChIKeyAPLMVJXFVWZZID-SMDDNHRTSA-N
XLogP1.06
TPSA145.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-bromo-5-methyl-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylic acid
CID 169081935
CID 163566363
CID 163566363
tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
CID 153300195
tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 169099787
tert-butyl N-[(3S,4S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 135257193
tert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 155089561
tert-butyl N-[(3R,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 139427232
tert-butyl N-[(3S,4S)-8-[5-[[3-chloro-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 166915288
methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate
CID 135255043
tert-butyl N-[(3S,4S)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 142484512
tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 146535983
tert-butyl N-[(3S,4S)-3-methyl-8-[3-(6-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 175838240

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 166465289) is tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1OCC2(CCN(c3nc(N)cnc3C(N)=O)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is APLMVJXFVWZZID-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H30N6O4/c1-11-14(24-17(27)29-18(2,3)4)19(10-28-11)5-7-25(8-6-19)16-13(15(21)26)22-9-12(20)23-16/h9,11,14H,5-8,10H2,1-4H3,(H2,20,23)(H2,21,26)(H,24,27)/t11-,14+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 406.49 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 166465289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).