benzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate

C22H34N4O3 — CID 101410890

IUPACbenzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate
SMILESC=C[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C(N(C)C)CCC1N(C)C
InChIInChI=1S/C22H34N4O3/c1-7-16(2)20(23-22(28)29-15-17-11-9-8-10-12-17)21(27)26-18(24(3)4)13-14-19(26)25(5)6/h7-12,16,18-20H,1,13-15H2,2-6H3,(H,23,28)/t16-,18?,19?,20+/m1/s1
InChIKeyALGZDMNBDZUROW-WQUXRXDGSA-N
MW402.54 g/mol
LogP2.50
Rot. Bonds8

About benzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate

benzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate (PubChem CID 101410890) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate
PubChem CID101410890
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Namebenzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate
SMILESC=C[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C(N(C)C)CCC1N(C)C
InChIInChI=1S/C22H34N4O3/c1-7-16(2)20(23-22(28)29-15-17-11-9-8-10-12-17)21(27)26-18(24(3)4)13-14-19(26)25(5)6/h7-12,16,18-20H,1,13-15H2,2-6H3,(H,23,28)/t16-,18?,19?,20+/m1/s1
InChIKeyALGZDMNBDZUROW-WQUXRXDGSA-N
XLogP2.50
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 12675847
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CID 11076288
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
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CID 14780335
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CID 67190825

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate (CID 101410890) is benzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate is C=C[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C(N(C)C)CCC1N(C)C.
What is the InChIKey of benzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is ALGZDMNBDZUROW-WQUXRXDGSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-7-16(2)20(23-22(28)29-15-17-11-9-8-10-12-17)21(27)26-18(24(3)4)13-14-19(26)25(5)6/h7-12,16,18-20H,1,13-15H2,2-6H3,(H,23,28)/t16-,18?,19?,20+/m1/s1.
What are the key properties of benzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate?
benzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 402.54 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 101410890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).