tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate

C21H31NO4 — CID 171841242

IUPACtert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate
SMILESC=CCO[C@H](COCc1ccccc1)CN(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4/c1-6-13-22(20(23)26-21(3,4)5)15-19(25-14-7-2)17-24-16-18-11-9-8-10-12-18/h6-12,19H,1-2,13-17H2,3-5H3/t19-/m0/s1
InChIKeyHGIOXJVDRAHYTK-IBGZPJMESA-N
MW361.48 g/mol
LogP4.20
Rot. Bonds11

About tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate

tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate (PubChem CID 171841242) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate
PubChem CID171841242
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate
SMILESC=CCO[C@H](COCc1ccccc1)CN(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4/c1-6-13-22(20(23)26-21(3,4)5)15-19(25-14-7-2)17-24-16-18-11-9-8-10-12-18/h6-12,19H,1-2,13-17H2,3-5H3/t19-/m0/s1
InChIKeyHGIOXJVDRAHYTK-IBGZPJMESA-N
XLogP4.20
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
CID 10643364
tert-butyl N-[2-(dibenzylamino)-2-oxoethyl]-N-prop-2-enylcarbamate
CID 101196840
tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate
CID 171477754
tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate
CID 44607944
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
benzyl 2-[2-methylpent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 146628905
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436
ethane;2-[(2R)-1-phenylmethoxypent-4-en-2-yl]oxyacetaldehyde
CID 144540878
tert-butyl N-[(2-prop-2-enoxyphenyl)methyl]-N-prop-2-enylcarbamate
CID 132608817
1-[methyl(prop-2-enyl)amino]-3-phenylmethoxypropan-2-ol
CID 111333519
N-methyl-2-[(2R)-1-phenylmethoxypent-4-en-2-yl]oxyethanimine
CID 144540879
tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate
CID 21040751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate (CID 171841242) is tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate is C=CCO[C@H](COCc1ccccc1)CN(CC=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate?
The InChIKey is HGIOXJVDRAHYTK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31NO4/c1-6-13-22(20(23)26-21(3,4)5)15-19(25-14-7-2)17-24-16-18-11-9-8-10-12-18/h6-12,19H,1-2,13-17H2,3-5H3/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate?
tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate has a molecular weight of 361.48 g/mol, XLogP of 4.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-phenylmethoxy-2-prop-2-enoxypropyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 171841242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).