[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]urea

C12H26ClN5O — CID 89304142

IUPAC[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]urea
SMILESC[C@@H](CN)CN1C[C@H](NC(N)=O)C[C@H]1CNCCCl
InChIInChI=1S/C12H26ClN5O/c1-9(5-14)7-18-8-10(17-12(15)19)4-11(18)6-16-3-2-13/h9-11,16H,2-8,14H2,1H3,(H3,15,17,19)/t9-,10+,11-/m0/s1
InChIKeyMSXZHWFAWLTSLI-AXFHLTTASA-N
MW291.83 g/mol
LogP-0.48
Rot. Bonds8

About [(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]urea

[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]urea (PubChem CID 89304142) has the molecular formula C12H26ClN5O and a molecular weight of 291.83 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]urea
PubChem CID89304142
Molecular FormulaC12H26ClN5O
Molecular Weight291.83 g/mol
Exact Mass291.18
IUPAC Name[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]urea
SMILESC[C@@H](CN)CN1C[C@H](NC(N)=O)C[C@H]1CNCCCl
InChIInChI=1S/C12H26ClN5O/c1-9(5-14)7-18-8-10(17-12(15)19)4-11(18)6-16-3-2-13/h9-11,16H,2-8,14H2,1H3,(H3,15,17,19)/t9-,10+,11-/m0/s1
InChIKeyMSXZHWFAWLTSLI-AXFHLTTASA-N
XLogP-0.48
TPSA96.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea
CID 90210451
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea
CID 90212612
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[[2-(methylamino)ethylamino]methyl]pyrrolidin-3-yl]-3-methylurea
CID 90212902
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-methylurea
CID 90212903
[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]carbamoylazanium
CID 144492995
2-[(1,5-Dimethylpyrrolidin-3-yl)amino]ethylurea
CID 83109694
1-(2-Methylpropyl)-1-(pyrrolidin-2-ylmethyl)urea
CID 106613421
1-(3-Amino-2-methylpropyl)-4-propylimidazolidin-2-one
CID 116978689
[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]urea
CID 144492996

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]urea?
The IUPAC name of [(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]urea (CID 89304142) is [(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for [(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]urea?
The canonical SMILES for [(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]urea is C[C@@H](CN)CN1C[C@H](NC(N)=O)C[C@H]1CNCCCl.
What is the InChIKey of [(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]urea?
The InChIKey is MSXZHWFAWLTSLI-AXFHLTTASA-N. The full InChI is InChI=1S/C12H26ClN5O/c1-9(5-14)7-18-8-10(17-12(15)19)4-11(18)6-16-3-2-13/h9-11,16H,2-8,14H2,1H3,(H3,15,17,19)/t9-,10+,11-/m0/s1.
What are the key properties of [(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]urea?
[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]urea has a molecular weight of 291.83 g/mol, XLogP of -0.48, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 89304142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).