methyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate

C18H25N3O4S — CID 163319050

IUPACmethyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2cc3c(s2)CCOC32CCNCC2)CN1
InChIInChI=1S/C18H25N3O4S/c1-24-17(23)13-8-11(10-20-13)21-16(22)15-9-12-14(26-15)2-7-25-18(12)3-5-19-6-4-18/h9,11,13,19-20H,2-8,10H2,1H3,(H,21,22)/t11-,13-/m0/s1
InChIKeyFDIVQUYLDVFCLZ-AAEUAGOBSA-N
MW379.48 g/mol
LogP0.53
Rot. Bonds3

About methyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate (PubChem CID 163319050) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is methyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate
PubChem CID163319050
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Namemethyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2cc3c(s2)CCOC32CCNCC2)CN1
InChIInChI=1S/C18H25N3O4S/c1-24-17(23)13-8-11(10-20-13)21-16(22)15-9-12-14(26-15)2-7-25-18(12)3-5-19-6-4-18/h9,11,13,19-20H,2-8,10H2,1H3,(H,21,22)/t11-,13-/m0/s1
InChIKeyFDIVQUYLDVFCLZ-AAEUAGOBSA-N
XLogP0.53
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 162635032
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 162637870
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 163314995
N-[[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride
CID 154921145
N-(1,3-benzodioxol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 162626832
N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 162638620
N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride
CID 154922398
N-[(1S,3R)-3-hydroxycyclohexyl]-1'-(2-hydroxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170512571
methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate
CID 122414579
methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate
CID 170511171
(4-morpholin-4-ylpiperidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone
CID 163316752
(2-phenylpyrrolidin-1-yl)-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-ylmethanone
CID 163308963

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate (CID 163319050) is methyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2cc3c(s2)CCOC32CCNCC2)CN1.
What is the InChIKey of methyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is FDIVQUYLDVFCLZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-24-17(23)13-8-11(10-20-13)21-16(22)15-9-12-14(26-15)2-7-25-18(12)3-5-19-6-4-18/h9,11,13,19-20H,2-8,10H2,1H3,(H,21,22)/t11-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 163319050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).