[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-phenylmethyl] carbonochloridate

C17H23ClN2O5 — CID 174805562

IUPAC[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-phenylmethyl] carbonochloridate
SMILESCC(C)(C)OC(=O)NC1CN(C(OC(=O)Cl)c2ccccc2)CC1O
InChIInChI=1S/C17H23ClN2O5/c1-17(2,3)25-16(23)19-12-9-20(10-13(12)21)14(24-15(18)22)11-7-5-4-6-8-11/h4-8,12-14,21H,9-10H2,1-3H3,(H,19,23)
InChIKeyCNSYINVLPWWEEH-UHFFFAOYSA-N
MW370.83 g/mol
LogP2.63
Rot. Bonds4

About [[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-phenylmethyl] carbonochloridate

[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-phenylmethyl] carbonochloridate (PubChem CID 174805562) has the molecular formula C17H23ClN2O5 and a molecular weight of 370.83 g/mol. Its IUPAC name is [[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-phenylmethyl] carbonochloridate.

Molecular Properties

Compound Name[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-phenylmethyl] carbonochloridate
PubChem CID174805562
Molecular FormulaC17H23ClN2O5
Molecular Weight370.83 g/mol
Exact Mass370.13
IUPAC Name[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-phenylmethyl] carbonochloridate
SMILESCC(C)(C)OC(=O)NC1CN(C(OC(=O)Cl)c2ccccc2)CC1O
InChIInChI=1S/C17H23ClN2O5/c1-17(2,3)25-16(23)19-12-9-20(10-13(12)21)14(24-15(18)22)11-7-5-4-6-8-11/h4-8,12-14,21H,9-10H2,1-3H3,(H,19,23)
InChIKeyCNSYINVLPWWEEH-UHFFFAOYSA-N
XLogP2.63
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R,4R)-3-hydroxy-1-(2-methyl-1-phenylpropyl)piperidin-4-yl]carbamate
CID 67306918
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[2-(2-phenylpropylamino)cyclopropyl]carbamate
CID 107238153
tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 174743869
tert-butyl N-(4-hydroxy-1-methylpyrrolidin-3-yl)carbamate
CID 122463347
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
tert-butyl N-[(3S,4R,6S)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 124710264
tert-butyl N-[(3S,4S)-4-[amino(phenyl)methyl]oxolan-3-yl]carbamate
CID 138014700
tert-butyl N-[(3R,4S,6R)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 95242142
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362

Frequently Asked Questions

What is the IUPAC name of [[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-phenylmethyl] carbonochloridate?
The IUPAC name of [[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-phenylmethyl] carbonochloridate (CID 174805562) is [[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-phenylmethyl] carbonochloridate.
What is the SMILES notation for [[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-phenylmethyl] carbonochloridate?
The canonical SMILES for [[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-phenylmethyl] carbonochloridate is CC(C)(C)OC(=O)NC1CN(C(OC(=O)Cl)c2ccccc2)CC1O.
What is the InChIKey of [[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-phenylmethyl] carbonochloridate?
The InChIKey is CNSYINVLPWWEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O5/c1-17(2,3)25-16(23)19-12-9-20(10-13(12)21)14(24-15(18)22)11-7-5-4-6-8-11/h4-8,12-14,21H,9-10H2,1-3H3,(H,19,23).
What are the key properties of [[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-phenylmethyl] carbonochloridate?
[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-phenylmethyl] carbonochloridate has a molecular weight of 370.83 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-phenylmethyl] carbonochloridate is sourced from PubChem (CID 174805562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).