methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate

C16H29NO4S — CID 56975317

IUPACmethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate
SMILESCCCCC(S)C1CC(NC(=O)OC(C)(C)C)(C(=O)OC)C1
InChIInChI=1S/C16H29NO4S/c1-6-7-8-12(22)11-9-16(10-11,13(18)20-5)17-14(19)21-15(2,3)4/h11-12,22H,6-10H2,1-5H3,(H,17,19)
InChIKeyLEHCKBBRCVPOIX-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.32
Rot. Bonds6

About methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate

methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate (PubChem CID 56975317) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate
PubChem CID56975317
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Namemethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate
SMILESCCCCC(S)C1CC(NC(=O)OC(C)(C)C)(C(=O)OC)C1
InChIInChI=1S/C16H29NO4S/c1-6-7-8-12(22)11-9-16(10-11,13(18)20-5)17-14(19)21-15(2,3)4/h11-12,22H,6-10H2,1-5H3,(H,17,19)
InChIKeyLEHCKBBRCVPOIX-UHFFFAOYSA-N
XLogP3.32
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cis-trimethyl (1S,2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1,2,4-tricarboxylate
CID 10618437
methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate
CID 124634842
methyl 3-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 135396184
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate
CID 171936546
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
CID 135349998
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171936553
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
ethyl 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170909922
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 24729717
ethyl 3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134311846
9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936560

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate (CID 56975317) is methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate is CCCCC(S)C1CC(NC(=O)OC(C)(C)C)(C(=O)OC)C1.
What is the InChIKey of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate?
The InChIKey is LEHCKBBRCVPOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4S/c1-6-7-8-12(22)11-9-16(10-11,13(18)20-5)17-14(19)21-15(2,3)4/h11-12,22H,6-10H2,1-5H3,(H,17,19).
What are the key properties of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate?
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate has a molecular weight of 331.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 56975317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).