methyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate

C19H29ClN4O4S — CID 135388968

IUPACmethyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N[S@@](=O)C(C)(C)C)nc1Cl
InChIInChI=1S/C19H29ClN4O4S/c1-12-15(23-29(26)18(2,3)4)19(11-28-12)6-8-24(9-7-19)13-10-21-14(16(20)22-13)17(25)27-5/h10,12,15,23H,6-9,11H2,1-5H3/t12-,15+,29-/m0/s1
InChIKeyMBJDTCJWQNVEOJ-FCXSJPRKSA-N
MW444.99 g/mol
LogP2.34
Rot. Bonds4

About methyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate

methyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate (PubChem CID 135388968) has the molecular formula C19H29ClN4O4S and a molecular weight of 444.99 g/mol. Its IUPAC name is methyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate
PubChem CID135388968
Molecular FormulaC19H29ClN4O4S
Molecular Weight444.99 g/mol
Exact Mass444.16
IUPAC Namemethyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N[S@@](=O)C(C)(C)C)nc1Cl
InChIInChI=1S/C19H29ClN4O4S/c1-12-15(23-29(26)18(2,3)4)19(11-28-12)6-8-24(9-7-19)13-10-21-14(16(20)22-13)17(25)27-5/h10,12,15,23H,6-9,11H2,1-5H3/t12-,15+,29-/m0/s1
InChIKeyMBJDTCJWQNVEOJ-FCXSJPRKSA-N
XLogP2.34
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate (CID 135388968) is methyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate is COC(=O)c1ncc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N[S@@](=O)C(C)(C)C)nc1Cl.
What is the InChIKey of methyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate?
The InChIKey is MBJDTCJWQNVEOJ-FCXSJPRKSA-N. The full InChI is InChI=1S/C19H29ClN4O4S/c1-12-15(23-29(26)18(2,3)4)19(11-28-12)6-8-24(9-7-19)13-10-21-14(16(20)22-13)17(25)27-5/h10,12,15,23H,6-9,11H2,1-5H3/t12-,15+,29-/m0/s1.
What are the key properties of methyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate?
methyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate has a molecular weight of 444.99 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S,4S)-4-[[(S)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-chloropyrazine-2-carboxylate is sourced from PubChem (CID 135388968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).