(1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate

C34H39ClN2O4 — CID 161215544

IUPAC(1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate
SMILESCOC(=O)Cl.COC(=O)N[C@@H](c1ccccc1)[C@@H](C)c1ccccc1.C[C@@H](c1ccccc1)[C@@H](N)c1ccccc1
InChIInChI=1S/C17H19NO2.C15H17N.C2H3ClO2/c1-13(14-9-5-3-6-10-14)16(18-17(19)20-2)15-11-7-4-8-12-15;1-12(13-8-4-2-5-9-13)15(16)14-10-6-3-7-11-14;1-5-2(3)4/h3-13,16H,1-2H3,(H,18,19);2-12,15H,16H2,1H3;1H3/t13-,16+;12-,15+;/m00./s1
InChIKeyUWUQXHLUZDXLCS-WPWILYRFSA-N
MW575.15 g/mol
LogP8.37
Rot. Bonds7

About (1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate

(1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate (PubChem CID 161215544) has the molecular formula C34H39ClN2O4 and a molecular weight of 575.15 g/mol. Its IUPAC name is (1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate.

Molecular Properties

Compound Name(1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate
PubChem CID161215544
Molecular FormulaC34H39ClN2O4
Molecular Weight575.15 g/mol
Exact Mass574.26
IUPAC Name(1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate
SMILESCOC(=O)Cl.COC(=O)N[C@@H](c1ccccc1)[C@@H](C)c1ccccc1.C[C@@H](c1ccccc1)[C@@H](N)c1ccccc1
InChIInChI=1S/C17H19NO2.C15H17N.C2H3ClO2/c1-13(14-9-5-3-6-10-14)16(18-17(19)20-2)15-11-7-4-8-12-15;1-12(13-8-4-2-5-9-13)15(16)14-10-6-3-7-11-14;1-5-2(3)4/h3-13,16H,1-2H3,(H,18,19);2-12,15H,16H2,1H3;1H3/t13-,16+;12-,15+;/m00./s1
InChIKeyUWUQXHLUZDXLCS-WPWILYRFSA-N
XLogP8.37
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.15
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
CID 14027268
(1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate
CID 157326736
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate
CID 102524757
ethyl 3-(methoxycarbonylamino)-2,3-diphenylpropanoate
CID 102337853
methyl 2-chloro-3-phenylbutanoate
CID 62225465
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
benzyl N-[(1S,2S)-2-amino-1,2-diphenylethyl]carbamate
CID 139989757
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
4-(1-amino-2-phenylpropyl)phenol;hydrochloride
CID 67712087
tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56601828

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate?
The IUPAC name of (1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate (CID 161215544) is (1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate.
What is the SMILES notation for (1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate?
The canonical SMILES for (1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate is COC(=O)Cl.COC(=O)N[C@@H](c1ccccc1)[C@@H](C)c1ccccc1.C[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.
What is the InChIKey of (1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate?
The InChIKey is UWUQXHLUZDXLCS-WPWILYRFSA-N. The full InChI is InChI=1S/C17H19NO2.C15H17N.C2H3ClO2/c1-13(14-9-5-3-6-10-14)16(18-17(19)20-2)15-11-7-4-8-12-15;1-12(13-8-4-2-5-9-13)15(16)14-10-6-3-7-11-14;1-5-2(3)4/h3-13,16H,1-2H3,(H,18,19);2-12,15H,16H2,1H3;1H3/t13-,16+;12-,15+;/m00./s1.
What are the key properties of (1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate?
(1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate has a molecular weight of 575.15 g/mol, XLogP of 8.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1,2-diphenylpropan-1-amine;methyl carbonochloridate;methyl N-[(1R,2S)-1,2-diphenylpropyl]carbamate is sourced from PubChem (CID 161215544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).