methyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate

C22H29NO6 — CID 101121800

IUPACmethyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/[C@@H]1C[C@@H](C2(C)OCCO2)C1(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H29NO6/c1-21(2)16(13-18(21)22(3)28-10-11-29-22)12-17(19(24)26-4)23-20(25)27-14-15-8-6-5-7-9-15/h5-9,12,16,18H,10-11,13-14H2,1-4H3,(H,23,25)/b17-12-/t16-,18-/m1/s1
InChIKeyIGLRIHIVJYCLCM-MWTZUSJOSA-N
MW403.48 g/mol
LogP3.39
Rot. Bonds6

About methyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate

methyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate (PubChem CID 101121800) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
PubChem CID101121800
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Namemethyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C/[C@@H]1C[C@@H](C2(C)OCCO2)C1(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H29NO6/c1-21(2)16(13-18(21)22(3)28-10-11-29-22)12-17(19(24)26-4)23-20(25)27-14-15-8-6-5-7-9-15/h5-9,12,16,18H,10-11,13-14H2,1-4H3,(H,23,25)/b17-12-/t16-,18-/m1/s1
InChIKeyIGLRIHIVJYCLCM-MWTZUSJOSA-N
XLogP3.39
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 140541376
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
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methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate
CID 10762012
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
(2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 135151706
CID 10930278
CID 10930278
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The IUPAC name of methyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate (CID 101121800) is methyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate is COC(=O)/C(=C/[C@@H]1C[C@@H](C2(C)OCCO2)C1(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The InChIKey is IGLRIHIVJYCLCM-MWTZUSJOSA-N. The full InChI is InChI=1S/C22H29NO6/c1-21(2)16(13-18(21)22(3)28-10-11-29-22)12-17(19(24)26-4)23-20(25)27-14-15-8-6-5-7-9-15/h5-9,12,16,18H,10-11,13-14H2,1-4H3,(H,23,25)/b17-12-/t16-,18-/m1/s1.
What are the key properties of methyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
methyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate has a molecular weight of 403.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-2-(phenylmethoxycarbonylamino)prop-2-enoate is sourced from PubChem (CID 101121800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).